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PUBCHEM-ZINC04186625

 MMsINC code: MMs03097238
Type: Neutral
Formula: C28H27N5O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc([N+](=O)[O-])cc1
)-c1ccc(OC)cc1
InChI:   InChI=1/C28H27N5O5/c1-37-23-13-11-21(12-14-23)32-26(19-24(29-32)20-7-9-22(10-8-20)33(35)36)28(34)31-17-15-30(16-18-31)25-5-3-4-6-27(25)38-2/h3-14,19H,15-18H2,1-2H3

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Potential Energy
Epot(MMFF94)=257.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.554 g/mol  logS: -6.88861  SlogP: 4.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852215  Sterimol/B1: 2.49088  Sterimol/B2: 4.49344  Sterimol/B3: 4.78183
  Sterimol/B4: 16.4334  Sterimol/L: 16.9701 
 
 Surface and Volume Properties
  Accessible surface: 812.711  Positive charged surface: 511.728  Negative charged surface: 300.983  Volume: 474.875
  Hydrophobic surface: 666.89  Hydrophilic surface: 145.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.